3-(2-chlorophenyl)-1,4-thiazepane

C11H14ClNS — CID 66217043

IUPAC3-(2-chlorophenyl)-1,4-thiazepane
SMILESClc1ccccc1C1CSCCCN1
InChIInChI=1S/C11H14ClNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyMQGCNGXUCRQLSK-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.11
Rot. Bonds1

About 3-(2-chlorophenyl)-1,4-thiazepane

3-(2-chlorophenyl)-1,4-thiazepane (PubChem CID 66217043) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,4-thiazepane
PubChem CID66217043
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name3-(2-chlorophenyl)-1,4-thiazepane
SMILESClc1ccccc1C1CSCCCN1
InChIInChI=1S/C11H14ClNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyMQGCNGXUCRQLSK-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1,4-thiazepane?
The IUPAC name of 3-(2-chlorophenyl)-1,4-thiazepane (CID 66217043) is 3-(2-chlorophenyl)-1,4-thiazepane.
What is the SMILES notation for 3-(2-chlorophenyl)-1,4-thiazepane?
The canonical SMILES for 3-(2-chlorophenyl)-1,4-thiazepane is Clc1ccccc1C1CSCCCN1.
What is the InChIKey of 3-(2-chlorophenyl)-1,4-thiazepane?
The InChIKey is MQGCNGXUCRQLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2.
What are the key properties of 3-(2-chlorophenyl)-1,4-thiazepane?
3-(2-chlorophenyl)-1,4-thiazepane has a molecular weight of 227.76 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,4-thiazepane is sourced from PubChem (CID 66217043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).